1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2-phenoxypyridine-3-carbonyl)amino]thiourea

C21H14F6N4O2S — CID 2797693

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2-phenoxypyridine-3-carbonyl)amino]thiourea
SMILESO=C(NNC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cccnc1Oc1ccccc1
InChIInChI=1S/C21H14F6N4O2S/c22-20(23,24)12-9-13(21(25,26)27)11-14(10-12)29-19(34)31-30-17(32)16-7-4-8-28-18(16)33-15-5-2-1-3-6-15/h1-11H,(H,30,32)(H2,29,31,34)
InChIKeyDWLUEWBMTXMIBJ-UHFFFAOYSA-N
MW500.42 g/mol
LogP5.54
Rot. Bonds4

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2-phenoxypyridine-3-carbonyl)amino]thiourea

1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2-phenoxypyridine-3-carbonyl)amino]thiourea (PubChem CID 2797693) has the molecular formula C21H14F6N4O2S and a molecular weight of 500.42 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2-phenoxypyridine-3-carbonyl)amino]thiourea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2-phenoxypyridine-3-carbonyl)amino]thiourea
PubChem CID2797693
Molecular FormulaC21H14F6N4O2S
Molecular Weight500.42 g/mol
Exact Mass500.07
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2-phenoxypyridine-3-carbonyl)amino]thiourea
SMILESO=C(NNC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cccnc1Oc1ccccc1
InChIInChI=1S/C21H14F6N4O2S/c22-20(23,24)12-9-13(21(25,26)27)11-14(10-12)29-19(34)31-30-17(32)16-7-4-8-28-18(16)33-15-5-2-1-3-6-15/h1-11H,(H,30,32)(H2,29,31,34)
InChIKeyDWLUEWBMTXMIBJ-UHFFFAOYSA-N
XLogP5.54
TPSA75.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.42
LogP ≤ 55.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2-phenoxypyridine-3-carbonyl)amino]thiourea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2-phenoxypyridine-3-carbonyl)amino]thiourea (CID 2797693) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2-phenoxypyridine-3-carbonyl)amino]thiourea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2-phenoxypyridine-3-carbonyl)amino]thiourea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2-phenoxypyridine-3-carbonyl)amino]thiourea is O=C(NNC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cccnc1Oc1ccccc1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2-phenoxypyridine-3-carbonyl)amino]thiourea?
The InChIKey is DWLUEWBMTXMIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F6N4O2S/c22-20(23,24)12-9-13(21(25,26)27)11-14(10-12)29-19(34)31-30-17(32)16-7-4-8-28-18(16)33-15-5-2-1-3-6-15/h1-11H,(H,30,32)(H2,29,31,34).
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2-phenoxypyridine-3-carbonyl)amino]thiourea?
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2-phenoxypyridine-3-carbonyl)amino]thiourea has a molecular weight of 500.42 g/mol, XLogP of 5.54, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2-phenoxypyridine-3-carbonyl)amino]thiourea is sourced from PubChem (CID 2797693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).